# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Cu-complex
_database_code_depnum_ccdc_archive 'CCDC 1836452'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh'
;IIT Bhubaneswar
India
;
_audit_update_record             
;
2018-04-11 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H102 Cu6 N32 O24'
_chemical_formula_weight         3334.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.322(3)
_cell_length_b                   24.322(3)
_cell_length_c                   21.069(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10794(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5024
_cell_measurement_theta_min      2.996
_cell_measurement_theta_max      88.356

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             5100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.690
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEXII '
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11485
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.966
_diffrn_reflns_theta_max         88.356
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5026
_reflns_number_gt                2674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1105P)²+36.0923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5026
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2487
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81850(4) 0.04411(4) 0.52858(3) 0.0685(3) Uani 1 1 d . . . . .
N4 N 0.9466(2) 0.1206(2) 0.45189(18) 0.0633(11) Uani 1 1 d . . . . .
N1 N 0.7370(3) -0.0029(3) 0.5806(2) 0.0814(14) Uani 1 1 d . . . . .
C10 C 0.9040(3) 0.1377(3) 0.6113(2) 0.0680(14) Uani 1 1 d . . . . .
C1 C 0.6807(4) -0.0476(4) 0.5612(4) 0.107(2) Uani 1 1 d . . . . .
H1 H 0.6770 -0.0626 0.5189 0.129 Uiso 1 1 calc R U . . .
C2 C 0.6270(4) -0.0740(5) 0.5979(5) 0.130(3) Uani 1 1 d . . . . .
H2 H 0.5878 -0.1075 0.5824 0.157 Uiso 1 1 calc R U . . .
C3 C 0.6323(5) -0.0501(5) 0.6575(5) 0.130(3) Uani 1 1 d . . . . .
H3 H 0.5958 -0.0652 0.6836 0.156 Uiso 1 1 calc R U . . .
C4 C 0.6893(4) -0.0051(4) 0.6795(4) 0.106(2) Uani 1 1 d . . . . .
H4 H 0.6931 0.0102 0.7217 0.127 Uiso 1 1 calc R U . . .
C5 C 0.7421(4) 0.0188(3) 0.6407(3) 0.0819(18) Uani 1 1 d . . . . .
C6 C 0.8057(3) 0.0692(3) 0.6568(3) 0.0788(17) Uani 1 1 d . . . . .
C7 C 0.8278(4) 0.0985(4) 0.7153(3) 0.095(2) Uani 1 1 d . . . . .
H7 H 0.8008 0.0845 0.7515 0.114 Uiso 1 1 calc R U . . .
C8 C 0.8889(4) 0.1477(4) 0.7200(3) 0.101(2) Uani 1 1 d . . . . .
H8 H 0.9044 0.1672 0.7602 0.121 Uiso 1 1 calc R U . . .
C9 C 0.9285(3) 0.1698(3) 0.6678(3) 0.0801(17) Uani 1 1 d . . . . .
H9 H 0.9703 0.2052 0.6706 0.096 Uiso 1 1 calc R U . . .
N2 N 0.8452(2) 0.0900(2) 0.60747(19) 0.0670(12) Uani 1 1 d . . . . .
C13 C 0.9482(3) 0.1020(3) 0.3420(2) 0.0621(13) Uani 1 1 d . . . . .
C26 C 0.9219(3) 0.1022(3) 0.2829(2) 0.0657(14) Uani 1 1 d . . . . .
C27 C 0.9569(3) 0.1059(3) 0.2275(2) 0.0665(14) Uani 1 1 d . . . . .
C16 C 1.0149(3) 0.1069(3) 0.2321(2) 0.0715(15) Uani 1 1 d . . . . .
C17 C 1.0494(4) 0.1117(4) 0.1752(3) 0.097(2) Uani 1 1 d . . . . .
H17 H 1.0887 0.1123 0.1776 0.116 Uiso 1 1 calc R U . . .
C18 C 1.0264(5) 0.1153(4) 0.1190(3) 0.109(3) Uani 1 1 d . . . . .
H18 H 1.0507 0.1197 0.0821 0.131 Uiso 1 1 calc R U . . .
C19 C 0.9682(4) 0.1128(3) 0.1117(3) 0.090(2) Uani 1 1 d . . . . .
C28 C 0.9324(3) 0.1073(3) 0.1670(3) 0.0781(17) Uani 1 1 d . . . . .
C23 C 0.8734(4) 0.1031(3) 0.1604(3) 0.092(2) Uani 1 1 d . . . . .
C24 C 0.8392(4) 0.0993(4) 0.2177(3) 0.102(2) Uani 1 1 d . . . . .
H24 H 0.7988 0.0961 0.2143 0.123 Uiso 1 1 calc R U . . .
C25 C 0.8622(3) 0.0999(4) 0.2751(3) 0.090(2) Uani 1 1 d . . . . .
H25 H 0.8388 0.0989 0.3115 0.108 Uiso 1 1 calc R U . . .
C22 C 0.8508(5) 0.1050(4) 0.1008(4) 0.122(3) Uani 1 1 d . . . . .
H22 H 0.8103 0.1015 0.0963 0.146 Uiso 1 1 calc R U . . .
C21 C 0.8877(6) 0.1121(4) 0.0468(4) 0.129(4) Uani 1 1 d . . . . .
H21 H 0.8726 0.1146 0.0059 0.155 Uiso 1 1 calc R U . . .
C20 C 0.9432(6) 0.1152(4) 0.0526(3) 0.117(3) Uani 1 1 d . . . . .
H20 H 0.9670 0.1193 0.0154 0.141 Uiso 1 1 calc R U . . .
C15 C 1.0372(3) 0.1025(3) 0.2915(2) 0.0736(16) Uani 1 1 d . . . . .
H15 H 1.0752 0.1007 0.2949 0.088 Uiso 1 1 calc R U . . .
C14 C 1.0047(3) 0.1007(3) 0.3449(2) 0.0718(15) Uani 1 1 d . . . . .
H14 H 1.0211 0.0984 0.3851 0.086 Uiso 1 1 calc R U . . .
O2A O 0.7898(9) 0.1159(8) 0.4902(4) 0.190(5) Uani 1 1 d . . . A 1
O2B O 0.7536(15) 0.0965(17) 0.4650(19) 0.134(11) Uani 0.37(2) 1 d . . P A 2
O4A O 0.8106(18) 0.1901(11) 0.4707(15) 0.21(2) Uani 0.39(3) 1 d . . P A 1
O4B O 0.7068(10) 0.0727(12) 0.4684(8) 0.136(10) Uani 0.37(2) 1 d . . P A 2
N5A N 0.7783(11) 0.1311(9) 0.4502(4) 0.093(6) Uani 0.63(2) 1 d . . P A 1
N5B N 0.7440(16) 0.1536(15) 0.4374(10) 0.206(13) Uani 0.61(3) 1 d . . P A 2
O5 O 0.7880(6) 0.1259(6) 0.3980(4) 0.232(5) Uani 1 1 d . . . . .
C12 C 0.9152(3) 0.0995(3) 0.4007(2) 0.0665(14) Uani 1 1 d . . . . .
H12 H 0.8705 0.0822 0.4007 0.080 Uiso 1 1 calc R U . . .
N3 N 0.9099(2) 0.1100(2) 0.50651(19) 0.0653(12) Uani 1 1 d . . . . .
C11 C 0.9400(3) 0.1525(3) 0.5505(2) 0.0642(14) Uani 1 1 d . . . . .
O1 O 0.99308(19) 0.20250(19) 0.54754(16) 0.0683(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.925(4) . ?
Cu1 O1 1.932(4) 12_546 ?
Cu1 N3 2.040(5) . ?
Cu1 N1 2.042(5) . ?
Cu1 O2A 2.326(9) . ?
Cu1 O2B 2.81(3) . ?
N4 C12 1.272(7) . ?
N4 N3 1.400(6) . ?
N1 C1 1.318(9) . ?
N1 C5 1.355(8) . ?
C10 N2 1.318(8) . ?
C10 C9 1.386(8) . ?
C10 C11 1.489(7) . ?
C1 C2 1.368(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.348(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.453(10) . ?
C6 N2 1.332(7) . ?
C6 C7 1.391(9) . ?
C7 C8 1.368(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C13 C14 1.393(8) . ?
C13 C26 1.402(7) . ?
C13 C12 1.457(7) . ?
C26 C27 1.421(7) . ?
C26 C25 1.433(9) . ?
C27 C16 1.402(8) . ?
C27 C28 1.416(7) . ?
C16 C15 1.390(7) . ?
C16 C17 1.434(8) . ?
C17 C18 1.331(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(10) . ?
C19 C28 1.419(9) . ?
C28 C23 1.393(10) . ?
C23 C22 1.380(9) . ?
C23 C24 1.442(10) . ?
C24 C25 1.329(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C22 C21 1.407(13) . ?
C22 H22 0.9500 . ?
C21 C20 1.318(13) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C15 C14 1.362(7) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
O2A N5A 1.015(12) . ?
O2A O4A 1.66(3) . ?
O2B O4B 0.99(3) . ?
O2B O5 1.61(4) . ?
O2B N5B 1.63(4) . ?
O4A N5A 1.32(3) . ?
O4B N5B 1.83(3) . ?
N5A O5 1.145(12) . ?
N5B O5 1.73(2) . ?
C12 H12 0.9500 . ?
N3 C11 1.306(7) . ?
C11 O1 1.258(7) . ?
O1 Cu1 1.932(4) 11_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O1 176.23(19) . 12_546 ?
N2 Cu1 N3 79.75(18) . . ?
O1 Cu1 N3 102.16(16) 12_546 . ?
N2 Cu1 N1 79.2(2) . . ?
O1 Cu1 N1 98.9(2) 12_546 . ?
N3 Cu1 N1 159.0(2) . . ?
N2 Cu1 O2A 90.3(3) . . ?
O1 Cu1 O2A 93.0(3) 12_546 . ?
N3 Cu1 O2A 87.1(5) . . ?
N1 Cu1 O2A 92.0(5) . . ?
N2 Cu1 O2B 104.6(6) . . ?
O1 Cu1 O2B 78.4(6) 12_546 . ?
N3 Cu1 O2B 100.0(8) . . ?
N1 Cu1 O2B 84.4(9) . . ?
C12 N4 N3 115.1(5) . . ?
C1 N1 C5 117.7(6) . . ?
C1 N1 Cu1 127.9(5) . . ?
C5 N1 Cu1 114.2(5) . . ?
N2 C10 C9 121.3(5) . . ?
N2 C10 C11 114.1(5) . . ?
C9 C10 C11 124.6(6) . . ?
N1 C1 C2 124.5(8) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C2 C1 117.1(9) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.3(7) . . ?
N1 C5 C6 113.4(5) . . ?
C4 C5 C6 126.2(7) . . ?
N2 C6 C7 118.5(7) . . ?
N2 C6 C5 113.6(5) . . ?
C7 C6 C5 127.9(6) . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.6(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 116.4(7) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 H9 121.8 . . ?
C10 N2 C6 123.1(5) . . ?
C10 N2 Cu1 117.7(3) . . ?
C6 N2 Cu1 118.9(5) . . ?
C14 C13 C26 119.7(5) . . ?
C14 C13 C12 119.4(5) . . ?
C26 C13 C12 120.8(5) . . ?
C13 C26 C27 118.0(5) . . ?
C13 C26 C25 123.8(5) . . ?
C27 C26 C25 118.2(5) . . ?
C16 C27 C28 119.6(5) . . ?
C16 C27 C26 120.7(5) . . ?
C28 C27 C26 119.6(6) . . ?
C15 C16 C27 119.2(5) . . ?
C15 C16 C17 121.7(6) . . ?
C27 C16 C17 119.1(5) . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 123.0(6) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C20 123.2(8) . . ?
C18 C19 C28 118.5(6) . . ?
C20 C19 C28 118.3(8) . . ?
C23 C28 C27 121.3(6) . . ?
C23 C28 C19 119.1(6) . . ?
C27 C28 C19 119.6(7) . . ?
C22 C23 C28 120.1(8) . . ?
C22 C23 C24 122.5(8) . . ?
C28 C23 C24 117.4(6) . . ?
C25 C24 C23 122.4(7) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 121.1(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C23 C22 C21 120.0(9) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C20 C21 C22 120.2(7) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C20 C19 122.3(9) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N5A O2A O4A 52.4(19) . . ?
N5A O2A Cu1 143.4(9) . . ?
O4A O2A Cu1 149(2) . . ?
O4B O2B O5 121(3) . . ?
O4B O2B N5B 85(3) . . ?
O5 O2B N5B 64.7(19) . . ?
O4B O2B Cu1 116(3) . . ?
O5 O2B Cu1 109.5(15) . . ?
N5B O2B Cu1 155(2) . . ?
N5A O4A O2A 37.6(8) . . ?
O2B O4B N5B 63(2) . . ?
O2A N5A O5 130.4(14) . . ?
O2A N5A O4A 90(2) . . ?
O5 N5A O4A 113.2(19) . . ?
O2B N5B O5 57.3(16) . . ?
O2B N5B O4B 32.7(12) . . ?
O5 N5B O4B 79.8(12) . . ?
O2B O5 N5B 58.0(13) . . ?
N4 C12 C13 119.8(5) . . ?
N4 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C11 N3 N4 112.6(4) . . ?
C11 N3 Cu1 114.8(3) . . ?
N4 N3 Cu1 132.6(3) . . ?
O1 C11 N3 128.9(5) . . ?
O1 C11 C10 118.2(5) . . ?
N3 C11 C10 112.9(5) . . ?
C11 O1 Cu1 121.5(3) . 11_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.6(13) . . . . ?
Cu1 N1 C1 C2 -175.3(7) . . . . ?
N1 C1 C2 C3 2.9(16) . . . . ?
C1 C2 C3 C4 -3.8(16) . . . . ?
C2 C3 C4 C5 2.7(15) . . . . ?
C1 N1 C5 C4 -0.7(10) . . . . ?
Cu1 N1 C5 C4 174.7(6) . . . . ?
C1 N1 C5 C6 -178.4(6) . . . . ?
Cu1 N1 C5 C6 -3.0(7) . . . . ?
C3 C4 C5 N1 -0.3(12) . . . . ?
C3 C4 C5 C6 177.1(8) . . . . ?
N1 C5 C6 N2 7.8(8) . . . . ?
C4 C5 C6 N2 -169.7(7) . . . . ?
N1 C5 C6 C7 -175.2(7) . . . . ?
C4 C5 C6 C7 7.3(12) . . . . ?
N2 C6 C7 C8 0.4(11) . . . . ?
C5 C6 C7 C8 -176.4(7) . . . . ?
C6 C7 C8 C9 1.5(12) . . . . ?
C7 C8 C9 C10 -2.7(11) . . . . ?
N2 C10 C9 C8 2.2(9) . . . . ?
C11 C10 C9 C8 -177.4(6) . . . . ?
C9 C10 N2 C6 -0.4(9) . . . . ?
C11 C10 N2 C6 179.3(5) . . . . ?
C9 C10 N2 Cu1 -174.7(5) . . . . ?
C11 C10 N2 Cu1 5.0(7) . . . . ?
C7 C6 N2 C10 -1.0(9) . . . . ?
C5 C6 N2 C10 176.3(6) . . . . ?
C7 C6 N2 Cu1 173.2(5) . . . . ?
C5 C6 N2 Cu1 -9.5(7) . . . . ?
C14 C13 C26 C27 -4.6(8) . . . . ?
C12 C13 C26 C27 178.8(5) . . . . ?
C14 C13 C26 C25 176.3(6) . . . . ?
C12 C13 C26 C25 -0.2(9) . . . . ?
C13 C26 C27 C16 2.3(9) . . . . ?
C25 C26 C27 C16 -178.6(6) . . . . ?
C13 C26 C27 C28 -179.0(5) . . . . ?
C25 C26 C27 C28 0.1(9) . . . . ?
C28 C27 C16 C15 -176.9(6) . . . . ?
C26 C27 C16 C15 1.8(9) . . . . ?
C28 C27 C16 C17 2.3(9) . . . . ?
C26 C27 C16 C17 -179.0(6) . . . . ?
C15 C16 C17 C18 179.3(7) . . . . ?
C27 C16 C17 C18 0.2(11) . . . . ?
C16 C17 C18 C19 -1.9(13) . . . . ?
C17 C18 C19 C20 -178.6(8) . . . . ?
C17 C18 C19 C28 1.1(12) . . . . ?
C16 C27 C28 C23 176.7(6) . . . . ?
C26 C27 C28 C23 -2.1(9) . . . . ?
C16 C27 C28 C19 -3.0(9) . . . . ?
C26 C27 C28 C19 178.2(6) . . . . ?
C18 C19 C28 C23 -178.3(7) . . . . ?
C20 C19 C28 C23 1.4(10) . . . . ?
C18 C19 C28 C27 1.4(10) . . . . ?
C20 C19 C28 C27 -178.8(6) . . . . ?
C27 C28 C23 C22 179.5(7) . . . . ?
C19 C28 C23 C22 -0.7(11) . . . . ?
C27 C28 C23 C24 1.9(10) . . . . ?
C19 C28 C23 C24 -178.4(7) . . . . ?
C22 C23 C24 C25 -177.3(8) . . . . ?
C28 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C26 -2.3(13) . . . . ?
C13 C26 C25 C24 -178.9(7) . . . . ?
C27 C26 C25 C24 2.1(11) . . . . ?
C28 C23 C22 C21 -0.9(13) . . . . ?
C24 C23 C22 C21 176.7(8) . . . . ?
C23 C22 C21 C20 1.8(15) . . . . ?
C22 C21 C20 C19 -1.0(15) . . . . ?
C18 C19 C20 C21 179.2(9) . . . . ?
C28 C19 C20 C21 -0.6(13) . . . . ?
C27 C16 C15 C14 -3.6(10) . . . . ?
C17 C16 C15 C14 177.3(6) . . . . ?
C16 C15 C14 C13 1.2(10) . . . . ?
C26 C13 C14 C15 3.0(9) . . . . ?
C12 C13 C14 C15 179.6(6) . . . . ?
Cu1 O2A O4A N5A 133(2) . . . . ?
O5 O2B O4B N5B -56(3) . . . . ?
Cu1 O2B O4B N5B 167(3) . . . . ?
O4A O2A N5A O5 121(4) . . . . ?
Cu1 O2A N5A O5 -20(6) . . . . ?
Cu1 O2A N5A O4A -141(3) . . . . ?
O2A O4A N5A O5 -135(2) . . . . ?
O4B O2B N5B O5 -128(3) . . . . ?
Cu1 O2B N5B O5 82(5) . . . . ?
O5 O2B N5B O4B 128(3) . . . . ?
Cu1 O2B N5B O4B -151(7) . . . . ?
O2B O4B N5B O5 43(2) . . . . ?
O4B O2B O5 N5B 67(3) . . . . ?
Cu1 O2B O5 N5B -154(2) . . . . ?
O4B N5B O5 O2B -25.7(11) . . . . ?
N3 N4 C12 C13 -173.6(5) . . . . ?
C14 C13 C12 N4 27.5(9) . . . . ?
C26 C13 C12 N4 -155.9(6) . . . . ?
C12 N4 N3 C11 -152.9(5) . . . . ?
C12 N4 N3 Cu1 24.1(7) . . . . ?
N4 N3 C11 O1 7.1(9) . . . . ?
Cu1 N3 C11 O1 -170.5(5) . . . . ?
N4 N3 C11 C10 -173.8(4) . . . . ?
Cu1 N3 C11 C10 8.7(6) . . . . ?
N2 C10 C11 O1 170.2(5) . . . . ?
C9 C10 C11 O1 -10.1(9) . . . . ?
N2 C10 C11 N3 -9.0(7) . . . . ?
C9 C10 C11 N3 170.6(6) . . . . ?
N3 C11 O1 Cu1 -1.7(9) . . . 11_666 ?
C10 C11 O1 Cu1 179.2(4) . . . 11_666 ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.073

